CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.894472
Energy at 298.15K	-595.907237
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3039	8.55
2	A	3158	3025	28.14
3	A	3139	3007	30.40
4	A	3132	3000	37.20
5	A	3067	2938	27.43
6	A	3058	2929	38.77
7	A	3053	2924	21.17
8	A	1495	1432	8.63
9	A	1485	1423	8.48
10	A	1466	1404	1.65
11	A	1447	1386	9.12
12	A	1408	1348	3.96
13	A	1384	1326	10.03
14	A	1319	1264	1.42
15	A	1252	1200	0.30
16	A	1187	1137	39.57
17	A	1040	996	2.45
18	A	956	916	7.13
19	A	948	909	0.67
20	A	837	802	0.24
21	A	746	714	0.55
22	A	589	564	3.99
23	A	416	399	0.04
24	A	358	343	0.40
25	A	327	314	0.03
26	A	279	267	0.02
27	A	236	226	0.56
28	A	3162	3029	1.63
29	A	3154	3022	28.03
30	A	3150	3017	9.99
31	A	3129	2997	1.93
32	A	3051	2922	20.32
33	A	1488	1426	1.45
34	A	1465	1404	3.87
35	A	1458	1396	1.91
36	A	1435	1375	6.71
37	A	1385	1326	12.47
38	A	1247	1195	2.07
39	A	1038	994	0.09
40	A	959	918	0.70
41	A	951	911	1.35
42	A	938	898	0.15
43	A	392	376	0.45
44	A	322	308	0.15
45	A	276	265	0.42
46	A	242	232	0.25
47	A	176	169	0.95
48	A	23	22	1.62

Unscaled Zero Point Vibrational Energy (zpe) 35197.7 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 33715.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/aug-cc-pVDZ

A	B	C
0.12579	0.07141	0.06574

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.697	-1.045	0.000
C2	-0.028	0.679	0.000
C3	-1.273	1.560	0.000
C4	0.799	-2.060	0.000
H5	0.455	-3.099	0.000
H6	-0.978	2.616	0.000
C7	0.799	0.930	1.253
C8	0.799	0.930	-1.253
H9	1.403	-1.899	0.898
H10	1.403	-1.899	-0.898
H11	0.209	0.743	-2.156
H12	0.209	0.743	2.156
H13	1.143	1.973	1.271
H14	1.143	1.973	-1.271
H15	1.688	0.292	1.282
H16	1.688	0.292	-1.282
H17	-1.886	1.374	-0.888
H18	-1.886	1.374	0.888

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8494	2.6673	1.8078	2.3552	3.6716	2.7763	2.7763	2.4385	2.4385	2.9436	2.9436	3.7556	3.7556	3.0197	3.0197	2.8379	2.8379
C2	1.8494		1.5242	2.8615	3.8089	2.1569	1.5221	1.5221	3.0823	3.0823	2.1695	2.1695	2.1584	2.1584	2.1770	2.1770	2.1731	2.1731
C3	2.6673	1.5242		4.1704	4.9686	1.0967	2.5014	2.5014	4.4637	4.4637	2.7400	2.7400	2.7604	2.7604	3.4665	3.4665	1.0953	1.0953
C4	1.8078	2.8615	4.1704		1.0940	5.0021	3.2420	3.2420	1.0943	1.0943	3.5851	3.5851	4.2420	4.2420	2.8221	2.8221	4.4486	4.4486
H5	2.3552	3.8089	4.9686	1.0940		5.8917	4.2331	4.2331	1.7733	1.7733	4.4123	4.4123	5.2731	5.2731	3.8285	3.8285	5.1262	5.1262
H6	3.6716	2.1569	1.0967	5.0021	5.8917		2.7511	2.7511	5.1823	5.1823	3.0922	3.0922	2.5547	2.5547	3.7621	3.7621	1.7764	1.7764
C7	2.7763	1.5221	2.5014	3.2420	4.2331	2.7511		2.5058	2.9142	3.6044	3.4642	1.0943	1.0979	2.7522	1.0952	2.7611	3.4626	2.7454
C8	2.7763	1.5221	2.5014	3.2420	4.2331	2.7511	2.5058		3.6044	2.9142	1.0943	3.4642	2.7522	1.0979	2.7611	1.0952	2.7454	3.4626
H9	2.4385	3.0823	4.4637	1.0943	1.7733	5.1823	2.9142	3.6044		1.7956	4.2105	3.1603	3.8977	4.4448	2.2418	3.1030	4.9718	4.6398
H10	2.4385	3.0823	4.4637	1.0943	1.7733	5.1823	3.6044	2.9142	1.7956		3.1603	4.2105	4.4448	3.8977	3.1030	2.2418	4.6398	4.9718
H11	2.9436	2.1695	2.7400	3.5851	4.4123	3.0922	3.4642	1.0943	4.2105	3.1603		4.3111	3.7581	1.7792	3.7693	1.7764	2.5282	3.7485
H12	2.9436	2.1695	2.7400	3.5851	4.4123	3.0922	1.0943	3.4642	3.1603	4.2105	4.3111		1.7792	3.7581	1.7764	3.7693	3.7485	2.5282
H13	3.7556	2.1584	2.7604	4.2420	5.2731	2.5547	1.0979	2.7522	3.8977	4.4448	3.7581	1.7792		2.5417	1.7672	3.1047	3.7673	3.1107
H14	3.7556	2.1584	2.7604	4.2420	5.2731	2.5547	2.7522	1.0979	4.4448	3.8977	1.7792	3.7581	2.5417		3.1047	1.7672	3.1107	3.7673
H15	3.0197	2.1770	3.4665	2.8221	3.8285	3.7621	1.0952	2.7611	2.2418	3.1030	3.7693	1.7764	1.7672	3.1047		2.5636	4.3191	3.7550
H16	3.0197	2.1770	3.4665	2.8221	3.8285	3.7621	2.7611	1.0952	3.1030	2.2418	1.7764	3.7693	3.1047	1.7672	2.5636		3.7550	4.3191
H17	2.8379	2.1731	1.0953	4.4486	5.1262	1.7764	3.4626	2.7454	4.9718	4.6398	2.5282	3.7485	3.7673	3.1107	4.3191	3.7550		1.7768
H18	2.8379	2.1731	1.0953	4.4486	5.1262	1.7764	2.7454	3.4626	4.6398	4.9718	3.7485	2.5282	3.1107	3.7673	3.7550	4.3191	1.7768

picture of Propane, 2-methyl-2-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	104.075	S1	C2	C7	110.494
S1	C2	C8	110.494	S1	C4	H5	105.876
S1	C4	H9	111.973	S1	C4	H10	111.973
C2	S1	C4	102.961	C2	C3	H6	109.688
C2	C3	H17	111.055	C2	C3	H18	111.055
C2	C7	H12	110.977	C2	C7	H13	109.885
C2	C7	H15	111.527	C2	C8	H11	110.977
C2	C8	H14	109.885	C2	C8	H16	111.527
C3	C2	C7	110.393	C3	C2	C8	110.393
H5	C4	H9	108.267	H5	C4	H10	108.267
H6	C3	H17	108.272	H6	C3	H18	108.272
C7	C2	C8	110.807	H9	C4	H10	110.258
H11	C8	H14	108.508	H11	C8	H16	108.449
H12	C7	H13	108.508	H12	C7	H15	108.449
H13	C7	H15	107.376	H14	C8	H16	107.376
H17	C3	H18	108.409

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.249
2	C	-2.477
3	C	1.447
4	C	0.476
5	H	-0.246
6	H	-0.155
7	C	1.395
8	C	1.395
9	H	-0.176
10	H	-0.176
11	H	-0.194
12	H	-0.194
13	H	-0.156
14	H	-0.156
15	H	-0.324
16	H	-0.324
17	H	-0.192
18	H	-0.192

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.482	0.686	0.000	1.633
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.412	-2.640	0.000
y	-2.640	-45.127	0.000
z	0.000	0.000	-48.588

Traceless
	x	y	z
x	-1.555	-2.640	0.000
y	-2.640	3.373	0.000
z	0.000	0.000	-1.818

Polar
3z²-r²	-3.636
x²-y²	-3.285
xy	-2.640
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.347	-0.464	0.000
y	-0.464	14.373	0.000
z	0.000	0.000	11.554

<r²> (average value of r²) Å²

<r²>	224.184
(<r²>)^1/2	14.973

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)